N-(4-chlorobutan-2-yl)-4,4-difluorocyclohexane-1-carboxamide

C11H18ClF2NO — CID 83180012

IUPACN-(4-chlorobutan-2-yl)-4,4-difluorocyclohexane-1-carboxamide
SMILESCC(CCCl)NC(=O)C1CCC(F)(F)CC1
InChIInChI=1S/C11H18ClF2NO/c1-8(4-7-12)15-10(16)9-2-5-11(13,14)6-3-9/h8-9H,2-7H2,1H3,(H,15,16)
InChIKeyXNXXMAOEQHGIJX-UHFFFAOYSA-N
MW253.72 g/mol
LogP2.95
Rot. Bonds4

About N-(4-chlorobutan-2-yl)-4,4-difluorocyclohexane-1-carboxamide

N-(4-chlorobutan-2-yl)-4,4-difluorocyclohexane-1-carboxamide (PubChem CID 83180012) has the molecular formula C11H18ClF2NO and a molecular weight of 253.72 g/mol. Its IUPAC name is N-(4-chlorobutan-2-yl)-4,4-difluorocyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(4-chlorobutan-2-yl)-4,4-difluorocyclohexane-1-carboxamide
PubChem CID83180012
Molecular FormulaC11H18ClF2NO
Molecular Weight253.72 g/mol
Exact Mass253.10
IUPAC NameN-(4-chlorobutan-2-yl)-4,4-difluorocyclohexane-1-carboxamide
SMILESCC(CCCl)NC(=O)C1CCC(F)(F)CC1
InChIInChI=1S/C11H18ClF2NO/c1-8(4-7-12)15-10(16)9-2-5-11(13,14)6-3-9/h8-9H,2-7H2,1H3,(H,15,16)
InChIKeyXNXXMAOEQHGIJX-UHFFFAOYSA-N
XLogP2.95
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.72
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-(1-chloro-4,4-dimethylpentan-3-yl)-4,4-difluorocyclohexane-1-carboxamide
CID 114177886
N-(4-chlorobutan-2-yl)oxane-4-carboxamide
CID 83180658
4-butyl-N-(4-chlorobutan-2-yl)cyclohexane-1-carboxamide
CID 83180503
N-[2-(2-chloroethyl)pentyl]-4,4-difluorocyclohexane-1-carboxamide
CID 106117502
N-pentan-2-ylcyclopropanecarboxamide
CID 43889322
N-(4-hydroxybutan-2-yl)cyclopropanecarboxamide
CID 81042795
N-(1-chloropropan-2-yl)oxane-4-carboxamide
CID 114299496
N-[1-(3,4-dihydroxyphenyl)propan-2-yl]-4,4-difluorocyclohexane-1-carboxamide
CID 86798519
N-(4-methylpentan-2-yl)cyclopropanecarboxamide
CID 64592829
N-pentan-2-ylcyclohexanecarboxamide
CID 19916603
3,3-difluoro-N-[(2R)-1-hydroxypropan-2-yl]cyclobutane-1-carboxamide
CID 130834234
4,4-difluoro-N-hex-5-yn-3-ylcyclohexane-1-carboxamide
CID 115774826

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorobutan-2-yl)-4,4-difluorocyclohexane-1-carboxamide?
The IUPAC name of N-(4-chlorobutan-2-yl)-4,4-difluorocyclohexane-1-carboxamide (CID 83180012) is N-(4-chlorobutan-2-yl)-4,4-difluorocyclohexane-1-carboxamide.
What is the SMILES notation for N-(4-chlorobutan-2-yl)-4,4-difluorocyclohexane-1-carboxamide?
The canonical SMILES for N-(4-chlorobutan-2-yl)-4,4-difluorocyclohexane-1-carboxamide is CC(CCCl)NC(=O)C1CCC(F)(F)CC1.
What is the InChIKey of N-(4-chlorobutan-2-yl)-4,4-difluorocyclohexane-1-carboxamide?
The InChIKey is XNXXMAOEQHGIJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18ClF2NO/c1-8(4-7-12)15-10(16)9-2-5-11(13,14)6-3-9/h8-9H,2-7H2,1H3,(H,15,16).
What are the key properties of N-(4-chlorobutan-2-yl)-4,4-difluorocyclohexane-1-carboxamide?
N-(4-chlorobutan-2-yl)-4,4-difluorocyclohexane-1-carboxamide has a molecular weight of 253.72 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorobutan-2-yl)-4,4-difluorocyclohexane-1-carboxamide is sourced from PubChem (CID 83180012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).